1. Primary Information
| English name: | Clemastine Fumarate |
| CAS No.: | 14976-57-9 |
| Molecular formula: | C25H30ClNO5 |
| Molecular weight: | 460.0 g/mol |
| SMILES: | CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
2-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine Clemastine Clemastine Fumarate HS 592 HS-592 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 160 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100mg | 99% | 320 | 2-8℃ | in stock | - |
| Kehua Intelligence | 500mg | 99% | 960 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
4.2 InChI
InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
4.3 InChIKey
PMGQWSIVQFOFOQ-YKVZVUFRSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
